13726064
  -OEChem-09201913163D

 34 36  0     1  0  0  0  0  0999 V2000
    0.3224    3.0542    0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692    0.5223    2.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011   -3.0711    0.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -1.0697    0.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -2.9485    0.8573 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    1.9381    0.8676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7617    1.4373    1.4125 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4874    0.9750    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858    0.8048    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -0.3880   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -0.3971   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    1.5185   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.4239   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513   -1.1324   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813   -0.9650   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -2.4085    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    0.7608   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509    0.8548   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773   -0.5693   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556   -0.3400   -1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    2.3209    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    2.2890    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    2.5603   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    2.3593    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858   -2.1687   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -1.8921   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    2.7139   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421    0.9747    3.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775    1.2110   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4647    1.3452   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -1.1716   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591   -0.7843   -2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -3.8977    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225   -2.4256    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 20  1  0  0  0  0
 15 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02803

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PRGQOPPDPVELEG-ZIAGYGMSSA-N/SDF?record_type=3d

> <SMILES>
NC(=O)N1C2=CC=CC=C2[C@@H](O)[C@H](O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m1/s1

> <INCHI_KEY>
PRGQOPPDPVELEG-ZIAGYGMSSA-N

> <FORMULA>
C15H14N2O3

> <MOLECULAR_WEIGHT>
270.288

> <EXACT_MASS>
270.100442319

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.056704689134907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R,10R)-9,10-dihydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.8127448290000001

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.283379210575326

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.83536429988214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.613798218130778

> <JCHEM_POLAR_SURFACE_AREA>
86.79

> <JCHEM_REFRACTIVITY>
73.49440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S)-9-hydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$